GENERAL INFO

Title: 000073856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -841.757301056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0310 0.3723 -0.0509 0.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3413 -100.0461 -107.4537 -2.9617 -14.0676 -15.3167

JOB |

Energies

Energy Value Units
SCF Done: -841.757359578 Eh
Zero-point correction 0.331048 Eh
Thermal correction to Energy 0.352070 Eh
Thermal correction to Enthalpy 0.353014 Eh
Thermal correction to Gibbs Free Energy 0.276627 Eh
Sum of electronic and zero-point Energies -841.426312 Eh
Sum of electronic and thermal Energies -841.405290 Eh
Sum of electronic and thermal Enthalpies -841.404346 Eh
Sum of electronic and thermal Free Energies -841.480733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0660 -0.3704 0.0301 0.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5696 -98.6461 -109.6372 1.4349 12.4881 -16.0927

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